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WO2006065950A3 - Modeling biological effects of molecules using molecular property models - Google Patents

Modeling biological effects of molecules using molecular property models Download PDF

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Publication number
WO2006065950A3
WO2006065950A3 PCT/US2005/045344 US2005045344W WO2006065950A3 WO 2006065950 A3 WO2006065950 A3 WO 2006065950A3 US 2005045344 W US2005045344 W US 2005045344W WO 2006065950 A3 WO2006065950 A3 WO 2006065950A3
Authority
WO
WIPO (PCT)
Prior art keywords
biological effects
molecules
molecular property
molecule
property models
Prior art date
Application number
PCT/US2005/045344
Other languages
French (fr)
Other versions
WO2006065950A2 (en
Inventor
Guido Lanza
Nigel P Duffy
Paul Boardman
Original Assignee
Pharmix Corp
Guido Lanza
Nigel P Duffy
Paul Boardman
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Pharmix Corp, Guido Lanza, Nigel P Duffy, Paul Boardman filed Critical Pharmix Corp
Priority to EP05849722A priority Critical patent/EP1839227A4/en
Publication of WO2006065950A2 publication Critical patent/WO2006065950A2/en
Publication of WO2006065950A3 publication Critical patent/WO2006065950A3/en

Links

Classifications

    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B40/00—ICT specially adapted for biostatistics; ICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding

Landscapes

  • Physics & Mathematics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Medical Informatics (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Biotechnology (AREA)
  • Biophysics (AREA)
  • Evolutionary Biology (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Theoretical Computer Science (AREA)
  • Chemical & Material Sciences (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Analytical Chemistry (AREA)
  • Genetics & Genomics (AREA)
  • Molecular Biology (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Software Systems (AREA)
  • Public Health (AREA)
  • Evolutionary Computation (AREA)
  • Epidemiology (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Databases & Information Systems (AREA)
  • Data Mining & Analysis (AREA)
  • Bioethics (AREA)
  • Artificial Intelligence (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)

Abstract

Method, apparatus, and article of manufacture for modeling the biological effects of a molecule are disclosed. A machine learning application may be configured to process a set of training examples regarding a biological property of interest. Once trained, the machine learning application may be configured to generate a prediction regarding a property of interest for a test molecule. Embodiments of the invention provide a meta-model configured to generate a biological effect prediction for a molecule based on the predictions generated for the test molecule by a plurality of molecular property models.
PCT/US2005/045344 2004-12-16 2005-12-14 Modeling biological effects of molecules using molecular property models WO2006065950A2 (en)

Priority Applications (1)

Application Number Priority Date Filing Date Title
EP05849722A EP1839227A4 (en) 2004-12-16 2005-12-14 Modeling biological effects of molecules using molecular property models

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US63664504P 2004-12-16 2004-12-16
US60/636,645 2004-12-16

Publications (2)

Publication Number Publication Date
WO2006065950A2 WO2006065950A2 (en) 2006-06-22
WO2006065950A3 true WO2006065950A3 (en) 2007-07-05

Family

ID=36588523

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/US2005/045344 WO2006065950A2 (en) 2004-12-16 2005-12-14 Modeling biological effects of molecules using molecular property models

Country Status (3)

Country Link
US (1) US7856321B2 (en)
EP (1) EP1839227A4 (en)
WO (1) WO2006065950A2 (en)

Families Citing this family (11)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US7599861B2 (en) 2006-03-02 2009-10-06 Convergys Customer Management Group, Inc. System and method for closed loop decisionmaking in an automated care system
US8379830B1 (en) 2006-05-22 2013-02-19 Convergys Customer Management Delaware Llc System and method for automated customer service with contingent live interaction
US7809663B1 (en) 2006-05-22 2010-10-05 Convergys Cmg Utah, Inc. System and method for supporting the utilization of machine language
US20120304301A1 (en) * 2010-02-02 2012-11-29 Nec Corporation Confidentiality analysis support system, method and program
KR102492318B1 (en) * 2015-09-18 2023-01-26 삼성전자주식회사 Model training method and apparatus, and data recognizing method
WO2017059250A1 (en) 2015-09-30 2017-04-06 Hampton Creek, Inc. Systems and methods for identifying entities that have a target property
US20200168302A1 (en) * 2017-07-20 2020-05-28 The University Of North Carolina At Chapel Hill Methods, systems and non-transitory computer readable media for automated design of molecules with desired properties using artificial intelligence
US10923214B2 (en) * 2017-09-07 2021-02-16 Accutar Biotechnology Inc. Neural network for predicting drug property
US11721413B2 (en) 2018-04-24 2023-08-08 Samsung Electronics Co., Ltd. Method and system for performing molecular design using machine learning algorithms
US12191003B2 (en) 2018-10-01 2025-01-07 International Business Machines Corporation Real-time prediction of chemical properties through combining calculated, structured and unstructured data at large scale
US10515715B1 (en) 2019-06-25 2019-12-24 Colgate-Palmolive Company Systems and methods for evaluating compositions

Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20030074141A1 (en) * 2001-10-15 2003-04-17 Camitro Corporation Meta-models for predicting blood brain barrier penetration based on simple physicochemical descriptors
US20040249664A1 (en) * 2003-06-05 2004-12-09 Fasttrack Systems, Inc. Design assistance for clinical trial protocols
US20050119832A1 (en) * 2001-12-07 2005-06-02 Walter Schmitt Computer system and method for calculating adme properties
US20050209785A1 (en) * 2004-02-27 2005-09-22 Wells Martin D Systems and methods for disease diagnosis
US20050260663A1 (en) * 2004-05-18 2005-11-24 Neal Solomon Functional proteomics modeling system

Family Cites Families (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20040180322A1 (en) 2000-07-28 2004-09-16 Grass George M. Regional intestinal permeability model

Patent Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20030074141A1 (en) * 2001-10-15 2003-04-17 Camitro Corporation Meta-models for predicting blood brain barrier penetration based on simple physicochemical descriptors
US20050119832A1 (en) * 2001-12-07 2005-06-02 Walter Schmitt Computer system and method for calculating adme properties
US20040249664A1 (en) * 2003-06-05 2004-12-09 Fasttrack Systems, Inc. Design assistance for clinical trial protocols
US20050209785A1 (en) * 2004-02-27 2005-09-22 Wells Martin D Systems and methods for disease diagnosis
US20050260663A1 (en) * 2004-05-18 2005-11-24 Neal Solomon Functional proteomics modeling system

Non-Patent Citations (3)

* Cited by examiner, † Cited by third party
Title
GERMANI ET AL.: "In Vitro Cell Pharmacodynamic Studies: a New Nonparametric Approach to Determining the Relative Importance of Drug Concentration and Treatment Time", CANCER CHEMOTHERAPY AND PHARMACOLOGY, vol. 52, no. 6, December 2003 (2003-12-01), pages 507 - 513, XP003015149 *
HILARIO ET AL.: "Fusion of Meta-knowledge and Meta-data for Case-based Model Selection", PRINCIPLES OF DATA MINING AND KNOWLEDGE DISCOVERY, 2001, pages 180 - 191, XP003015148 *
URQUIDI-MACDONALD ET AL.: "Abciximab Pharmacodynamic Model with Neural Networks Used to Integrate Sources of Patient Variability", CLINICAL PHARMACOLOGY AND THERAPEUTICS, vol. 75, 2004, pages 60 - 69, XP008082472 *

Also Published As

Publication number Publication date
EP1839227A2 (en) 2007-10-03
US20060161407A1 (en) 2006-07-20
WO2006065950A2 (en) 2006-06-22
EP1839227A4 (en) 2009-02-18
US7856321B2 (en) 2010-12-21

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